[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C35H43N3O9 — CID 11650394

IUPAC[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCOC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C35H43N3O9/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43)/b14-10-,20-11+,22-17+
InChIKeyQKVKJMPXDPCVPP-IYPKUAFBSA-N
MW649.74 g/mol
LogP3.19
Rot. Bonds5

About [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 11650394) has the molecular formula C35H43N3O9 and a molecular weight of 649.74 g/mol. Its IUPAC name is [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
PubChem CID11650394
Molecular FormulaC35H43N3O9
Molecular Weight649.74 g/mol
Exact Mass649.30
IUPAC Name[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
SMILESCOC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O
InChIInChI=1S/C35H43N3O9/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43)/b14-10-,20-11+,22-17+
InChIKeyQKVKJMPXDPCVPP-IYPKUAFBSA-N
XLogP3.19
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.74
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 11650394) is [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3ccccc3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O)C2=O.
What is the InChIKey of [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
The InChIKey is QKVKJMPXDPCVPP-IYPKUAFBSA-N. The full InChI is InChI=1S/C35H43N3O9/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6/h7-14,17-19,21,27-28,30,32,40H,15-16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43)/b14-10-,20-11+,22-17+.
What are the key properties of [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?
[(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 649.74 g/mol, XLogP of 3.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,10E)-19-benzamido-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 11650394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).